(3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H16ClNO3 — CID 2089451

IUPAC(3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(Cl)c2)c1C
InChIInChI=1S/C16H16ClNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-5-4-6-13(17)7-12/h4-7,18H,8H2,1-3H3
InChIKeyNRZGWOGJZHZWSZ-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.84
Rot. Bonds4

About (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

(3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2089451) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2089451
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name(3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(Cl)c2)c1C
InChIInChI=1S/C16H16ClNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-5-4-6-13(17)7-12/h4-7,18H,8H2,1-3H3
InChIKeyNRZGWOGJZHZWSZ-UHFFFAOYSA-N
XLogP3.84
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2089451) is (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(Cl)c2)c1C.
What is the InChIKey of (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NRZGWOGJZHZWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-5-4-6-13(17)7-12/h4-7,18H,8H2,1-3H3.
What are the key properties of (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2089451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).